CID 3012106

Bdbm9119

Structural Information

Molecular Formula
C39H49F3N8O8
SMILES
CCCC1=NN=C(O1)C[C@H](C[C@@H](CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)C3=NC=C(O3)C4=CC(=CN=C4)OC)O)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O
InChI
InChI=1S/C39H49F3N8O8/c1-5-8-32-47-48-33(58-32)15-23(35(53)46-34-27-9-6-7-10-30(27)56-21-29(34)52)13-25(51)19-49-11-12-50(20-28(49)36(54)45-22-39(40,41)42)38(2,3)37-44-18-31(57-37)24-14-26(55-4)17-43-16-24/h6-7,9-10,14,16-18,23,25,28-29,34,51-52H,5,8,11-13,15,19-22H2,1-4H3,(H,45,54)(H,46,53)/t23-,25-,28-,29+,34-/m0/s1
InChIKey
PWADXWIFOJNIFZ-ZEERHGJKSA-N
Compound name
(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxypyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

814.36255 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.36983 263.3
[M+Na]+ 837.35177 267.9
[M-H]- 813.35527 257.4
[M+NH4]+ 832.39637 264.1
[M+K]+ 853.32571 260.5
[M+H-H2O]+ 797.35981 246.2
[M+HCOO]- 859.36075 265.1
[M+CH3COO]- 873.37640 268.2
[M+Na-2H]- 835.33722 269.2
[M]+ 814.36200 285.7
[M]- 814.36310 285.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.